2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid

C116H126F15N19O11 — CID 158136624

About 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid

2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid (PubChem CID 158136624) has the molecular formula C116H126F15N19O11 and a molecular weight of 2247.38 g/mol. Its IUPAC name is 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid
• PubChem CID: 158136624
• Molecular Formula: C116H126F15N19O11
• Molecular Weight: 2247.38 g/mol
• Exact Mass: 2245.96
• IUPAC Name: 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid
• SMILES: CC(C)CC(Oc1ncnc(-n2nccc2-c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(OCc3ccc(CC(=O)O)cc3)c2F)cc1
• InChI: InChI=1S/C26H26F3N3O2.C25H24F3N3O3.2C22H27F3N4O2.C21H22F3N5O2/c1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-25(27,28)19-10-8-18(9-11-19)20-3-2-12-31(20)23-22(26)24(30-15-29-23)34-14-17-6-4-16(5-7-17)13-21(32)33;2*1-13(2)11-17(19(26)30)31-21-18(23)20(27-12-28-21)29-10-4-5-16(29)14-6-8-15(9-7-14)22(3,24)25;1-12(2)10-16(18(25)30)31-20-17(22)19(26-11-27-20)29-15(8-9-28-29)13-4-6-14(7-5-13)21(3,23)24/h4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);4-11,15,20H,2-3,12-14H2,1H3,(H,32,33);2*6-9,12-13,16-17H,4-5,10-11H2,1-3H3,(H2,26,30);4-9,11-12,16H,10H2,1-3H3,(H2,25,30)
• InChIKey: FTKQRJSAKVPXNI-UHFFFAOYSA-N
• XLogP: 23.31
• TPSA: 400.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2247.38
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid (CID 158136624) is 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid is CC(C)CC(Oc1ncnc(-n2nccc2-c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(OCc3ccc(CC(=O)O)cc3)c2F)cc1.

What is the InChIKey of 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?

The InChIKey is FTKQRJSAKVPXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C25H24F3N3O3.2C22H27F3N4O2.C21H22F3N5O2/c1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-25(27,28)19-10-8-18(9-11-19)20-3-2-12-31(20)23-22(26)24(30-15-29-23)34-14-17-6-4-16(5-7-17)13-21(32)33;2*1-13(2)11-17(19(26)30)31-21-18(23)20(27-12-28-21)29-10-4-5-16(29)14-6-8-15(9-7-14)22(3,24)25;1-12(2)10-16(18(25)30)31-20-17(22)19(26-11-27-20)29-15(8-9-28-29)13-4-6-14(7-5-13)21(3,23)24/h4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);4-11,15,20H,2-3,12-14H2,1H3,(H,32,33);2*6-9,12-13,16-17H,4-5,10-11H2,1-3H3,(H2,26,30);4-9,11-12,16H,10H2,1-3H3,(H2,25,30).

What are the key properties of 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?

2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 2247.38 g/mol, XLogP of 23.31, 40 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 158136624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).